[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone

C16H21N5O3 — CID 56901650

IUPAC[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone
SMILESCn1nnc(-c2ccc(C(=O)N3CCCC(O)(CO)CC3)cc2)n1
InChIInChI=1S/C16H21N5O3/c1-20-18-14(17-19-20)12-3-5-13(6-4-12)15(23)21-9-2-7-16(24,11-22)8-10-21/h3-6,22,24H,2,7-11H2,1H3
InChIKeyWFRWALQUTLGZLQ-UHFFFAOYSA-N
MW331.38 g/mol
LogP0.23
Rot. Bonds3

About [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone

[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone (PubChem CID 56901650) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone
PubChem CID56901650
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone
SMILESCn1nnc(-c2ccc(C(=O)N3CCCC(O)(CO)CC3)cc2)n1
InChIInChI=1S/C16H21N5O3/c1-20-18-14(17-19-20)12-3-5-13(6-4-12)15(23)21-9-2-7-16(24,11-22)8-10-21/h3-6,22,24H,2,7-11H2,1H3
InChIKeyWFRWALQUTLGZLQ-UHFFFAOYSA-N
XLogP0.23
TPSA104.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone
CID 95715132
[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(4-propylphenyl)phenyl]methanone
CID 56891115
(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)-[4-(2-methyltetrazol-5-yl)phenyl]methanone
CID 50971840
(1R,5S)-3-[4-(2-methyltetrazol-5-yl)benzoyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
CID 135089318
[2-(1-hydroxycyclopropyl)pyrrolidin-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone
CID 138379629
[3-(4-fluorophenyl)phenyl]-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
CID 95707324
(3R,4R)-4-hydroxy-1-[4-(2-methyltetrazol-5-yl)benzoyl]-3-propylpiperidine-3-carboxylic acid
CID 163318853
[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-thiophen-3-ylmethanone
CID 99972021
[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
CID 95722832
[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone
CID 95708619
1-[5-[(4S)-4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]thiophen-2-yl]ethanone
CID 99933083
1-[5-[(4R)-4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]thiophen-2-yl]ethanone
CID 99933082

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone?
The IUPAC name of [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone (CID 56901650) is [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone.
What is the SMILES notation for [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone?
The canonical SMILES for [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone is Cn1nnc(-c2ccc(C(=O)N3CCCC(O)(CO)CC3)cc2)n1.
What is the InChIKey of [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone?
The InChIKey is WFRWALQUTLGZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-20-18-14(17-19-20)12-3-5-13(6-4-12)15(23)21-9-2-7-16(24,11-22)8-10-21/h3-6,22,24H,2,7-11H2,1H3.
What are the key properties of [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone?
[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone has a molecular weight of 331.38 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone is sourced from PubChem (CID 56901650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).